benzyl-hexadec-1-en-3-yl-dimethylazanium bromide

C25H44BrN — CID 141427408

IUPACbenzyl-hexadec-1-en-3-yl-dimethylazanium bromide
SMILESC=CC(CCCCCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C25H44N.BrH/c1-5-7-8-9-10-11-12-13-14-15-19-22-25(6-2)26(3,4)23-24-20-17-16-18-21-24;/h6,16-18,20-21,25H,2,5,7-15,19,22-23H2,1,3-4H3;1H/q+1;/p-1
InChIKeyZKGZFKNFBXUDEH-UHFFFAOYSA-M
MW438.54 g/mol
LogP4.52
Rot. Bonds16

About benzyl-hexadec-1-en-3-yl-dimethylazanium bromide

benzyl-hexadec-1-en-3-yl-dimethylazanium bromide (PubChem CID 141427408) has the molecular formula C25H44BrN and a molecular weight of 438.54 g/mol. Its IUPAC name is benzyl-hexadec-1-en-3-yl-dimethylazanium bromide.

Molecular Properties

Compound Namebenzyl-hexadec-1-en-3-yl-dimethylazanium bromide
PubChem CID141427408
Molecular FormulaC25H44BrN
Molecular Weight438.54 g/mol
Exact Mass437.27
IUPAC Namebenzyl-hexadec-1-en-3-yl-dimethylazanium bromide
SMILESC=CC(CCCCCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C25H44N.BrH/c1-5-7-8-9-10-11-12-13-14-15-19-22-25(6-2)26(3,4)23-24-20-17-16-18-21-24;/h6,16-18,20-21,25H,2,5,7-15,19,22-23H2,1,3-4H3;1H/q+1;/p-1
InChIKeyZKGZFKNFBXUDEH-UHFFFAOYSA-M
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-hexadec-1-en-3-yl-dimethylazanium bromide?
The IUPAC name of benzyl-hexadec-1-en-3-yl-dimethylazanium bromide (CID 141427408) is benzyl-hexadec-1-en-3-yl-dimethylazanium bromide.
What is the SMILES notation for benzyl-hexadec-1-en-3-yl-dimethylazanium bromide?
The canonical SMILES for benzyl-hexadec-1-en-3-yl-dimethylazanium bromide is C=CC(CCCCCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-hexadec-1-en-3-yl-dimethylazanium bromide?
The InChIKey is ZKGZFKNFBXUDEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H44N.BrH/c1-5-7-8-9-10-11-12-13-14-15-19-22-25(6-2)26(3,4)23-24-20-17-16-18-21-24;/h6,16-18,20-21,25H,2,5,7-15,19,22-23H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-hexadec-1-en-3-yl-dimethylazanium bromide?
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide has a molecular weight of 438.54 g/mol, XLogP of 4.52, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadec-1-en-3-yl-dimethylazanium bromide is sourced from PubChem (CID 141427408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).